1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

C12H17NO6 — CID 122482166

IUPAC1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1CN(C)C(=O)O1
InChIInChI=1S/C12H17NO6/c1-8(2)18-11(15)5-4-10(14)17-7-9-6-13(3)12(16)19-9/h4-5,8-9H,6-7H2,1-3H3/b5-4+
InChIKeyRYCZIYSNHFFPCD-SNAWJCMRSA-N
MW271.27 g/mol
LogP0.49
Rot. Bonds5

About 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122482166) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122482166
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1CN(C)C(=O)O1
InChIInChI=1S/C12H17NO6/c1-8(2)18-11(15)5-4-10(14)17-7-9-6-13(3)12(16)19-9/h4-5,8-9H,6-7H2,1-3H3/b5-4+
InChIKeyRYCZIYSNHFFPCD-SNAWJCMRSA-N
XLogP0.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 122482166) is 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCC1CN(C)C(=O)O1.
What is the InChIKey of 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is RYCZIYSNHFFPCD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17NO6/c1-8(2)18-11(15)5-4-10(14)17-7-9-6-13(3)12(16)19-9/h4-5,8-9H,6-7H2,1-3H3/b5-4+.
What are the key properties of 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 271.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122482166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).